REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xqb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYSFS SFGISWVRQA PGQGLEWLGW DATA SEQUENCE IAFNGYTKYA QKFQDRVTMT TDTSTSTAYM ELRSDDTAVY YcARDPAAWF DATA SEQUENCE DPWGQGTMVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.039 176.000 0.065 0.000 1.003 1 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 2 V N 3.000 122.945 119.914 0.052 0.000 2.513 2 V HA 0.812 4.931 4.120 -0.001 0.000 0.299 2 V C -0.201 175.937 176.094 0.073 0.000 1.035 2 V CA -0.421 61.926 62.300 0.079 0.000 0.889 2 V CB 1.789 33.593 31.823 -0.031 0.000 0.988 2 V HN 0.922 nan 8.190 nan 0.000 0.440 3 Q N 3.966 123.840 119.800 0.123 0.000 2.379 3 Q HA 0.632 4.971 4.340 -0.001 0.000 0.278 3 Q C -1.732 174.340 176.000 0.120 0.000 1.068 3 Q CA -0.756 55.105 55.803 0.096 0.000 0.816 3 Q CB 3.255 32.035 28.738 0.071 0.000 1.387 3 Q HN 0.563 nan 8.270 nan 0.000 0.413 4 L N 1.988 123.263 121.223 0.086 0.000 2.333 4 L HA 0.643 4.982 4.340 -0.001 0.000 0.280 4 L C -0.821 176.075 176.870 0.044 0.000 1.004 4 L CA -1.007 53.867 54.840 0.057 0.000 0.820 4 L CB 1.800 43.877 42.059 0.030 0.000 1.247 4 L HN 0.289 nan 8.230 nan 0.000 0.416 5 V N 2.930 122.855 119.914 0.018 0.000 2.407 5 V HA 0.384 4.504 4.120 -0.001 0.000 0.291 5 V C -0.182 175.920 176.094 0.014 0.000 1.018 5 V CA -0.707 61.607 62.300 0.023 0.000 0.842 5 V CB 1.469 33.300 31.823 0.014 0.000 0.996 5 V HN 0.774 nan 8.190 nan 0.000 0.426 6 Q N 1.779 121.606 119.800 0.045 0.000 2.169 6 Q HA 0.611 4.950 4.340 -0.001 0.000 0.234 6 Q C 0.419 176.451 176.000 0.054 0.000 0.980 6 Q CA -0.677 55.164 55.803 0.063 0.000 0.941 6 Q CB 1.613 30.420 28.738 0.114 0.000 1.199 6 Q HN 0.865 nan 8.270 nan 0.000 0.496 7 S N -0.559 115.179 115.700 0.063 0.000 2.641 7 S HA 0.487 4.957 4.470 -0.001 0.000 0.261 7 S C 0.413 175.036 174.600 0.039 0.000 1.257 7 S CA -0.593 57.634 58.200 0.046 0.000 0.983 7 S CB 0.357 63.586 63.200 0.049 0.000 0.990 7 S HN 0.691 nan 8.310 nan 0.000 0.572 8 G N -0.755 108.061 108.800 0.026 0.000 2.504 8 G HA2 0.549 4.508 3.960 -0.001 0.000 0.288 8 G HA3 0.549 4.508 3.960 -0.001 0.000 0.288 8 G C 0.023 174.930 174.900 0.012 0.000 1.182 8 G CA -0.625 44.485 45.100 0.017 0.000 0.894 8 G HN 1.131 nan 8.290 nan 0.000 0.521 9 A N 0.425 123.250 122.820 0.009 0.000 2.540 9 A HA 0.428 4.748 4.320 -0.001 0.000 0.239 9 A C 0.406 177.992 177.584 0.002 0.000 1.061 9 A CA 0.322 52.363 52.037 0.007 0.000 0.758 9 A CB 0.122 19.124 19.000 0.004 0.000 0.991 9 A HN 0.587 nan 8.150 nan 0.000 0.502 10 E N 0.882 121.085 120.200 0.004 0.000 2.277 10 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 10 E C -1.374 175.244 176.600 0.030 0.000 0.901 10 E CA -0.739 55.663 56.400 0.003 0.000 0.782 10 E CB 2.172 31.856 29.700 -0.026 0.000 1.228 10 E HN 0.333 nan 8.360 nan 0.000 0.424 11 V N 1.995 121.938 119.914 0.047 0.000 2.577 11 V HA 0.443 4.563 4.120 -0.001 0.000 0.303 11 V C -0.508 175.645 176.094 0.097 0.000 1.042 11 V CA -0.799 61.566 62.300 0.107 0.000 0.872 11 V CB 1.829 33.744 31.823 0.153 0.000 0.998 11 V HN 0.508 nan 8.190 nan 0.000 0.423 12 K N 2.628 123.084 120.400 0.094 0.000 2.477 12 K HA 0.707 5.027 4.320 -0.001 0.000 0.255 12 K C -0.963 175.658 176.600 0.036 0.000 0.952 12 K CA -0.796 55.518 56.287 0.045 0.000 0.826 12 K CB 2.368 34.870 32.500 0.003 0.000 1.331 12 K HN 0.554 nan 8.250 nan 0.000 0.437 13 K N 1.862 122.266 120.400 0.007 0.000 2.098 13 K HA 0.445 4.765 4.320 -0.001 0.000 0.261 13 K C -2.439 174.149 176.600 -0.021 0.000 0.987 13 K CA -2.062 54.215 56.287 -0.018 0.000 0.916 13 K CB 0.674 33.157 32.500 -0.028 0.000 1.039 13 K HN 0.292 nan 8.250 nan 0.000 0.455 14 P HA -0.019 nan 4.420 nan 0.000 0.264 14 P C 0.405 177.689 177.300 -0.027 0.000 1.183 14 P CA 0.833 63.918 63.100 -0.026 0.000 0.763 14 P CB 0.553 32.234 31.700 -0.031 0.000 0.807 15 G N 1.025 109.810 108.800 -0.025 0.000 2.199 15 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.254 15 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.254 15 G C 0.484 175.366 174.900 -0.030 0.000 0.982 15 G CA 0.153 45.237 45.100 -0.027 0.000 0.632 15 G HN 0.858 nan 8.290 nan 0.000 0.529 16 A N -0.366 122.436 122.820 -0.030 0.000 2.249 16 A HA 0.866 5.186 4.320 -0.001 0.000 0.281 16 A C 0.611 178.167 177.584 -0.047 0.000 1.127 16 A CA 0.809 52.825 52.037 -0.035 0.000 0.833 16 A CB 0.846 19.829 19.000 -0.029 0.000 1.140 16 A HN 1.027 nan 8.150 nan 0.000 0.502 17 S N -1.618 114.049 115.700 -0.055 0.000 2.536 17 S HA 0.641 5.110 4.470 -0.001 0.000 0.298 17 S C -0.846 173.700 174.600 -0.091 0.000 1.083 17 S CA -0.467 57.686 58.200 -0.078 0.000 0.995 17 S CB 1.636 64.789 63.200 -0.078 0.000 1.058 17 S HN 0.719 nan 8.310 nan 0.000 0.488 18 V N 2.067 121.903 119.914 -0.129 0.000 2.735 18 V HA 0.615 4.734 4.120 -0.001 0.000 0.310 18 V C -0.455 175.533 176.094 -0.178 0.000 1.061 18 V CA -0.901 61.306 62.300 -0.154 0.000 0.913 18 V CB 1.827 33.522 31.823 -0.214 0.000 1.005 18 V HN 0.794 nan 8.190 nan 0.000 0.428 19 K N 2.499 122.814 120.400 -0.141 0.000 2.559 19 K HA 0.678 4.997 4.320 -0.001 0.000 0.249 19 K C -1.593 174.964 176.600 -0.071 0.000 0.958 19 K CA -0.379 55.837 56.287 -0.117 0.000 0.901 19 K CB 1.845 34.296 32.500 -0.082 0.000 1.124 19 K HN 0.567 nan 8.250 nan 0.000 0.437 20 V N 3.234 123.072 119.914 -0.128 0.000 2.481 20 V HA 0.353 4.472 4.120 -0.001 0.000 0.286 20 V C 0.047 176.188 176.094 0.079 0.000 1.042 20 V CA -0.465 61.801 62.300 -0.057 0.000 0.928 20 V CB 1.506 33.241 31.823 -0.147 0.000 0.986 20 V HN 0.919 nan 8.190 nan 0.000 0.462 21 S N 3.257 119.044 115.700 0.145 0.000 2.648 21 S HA 0.688 5.157 4.470 -0.001 0.000 0.305 21 S C -0.649 174.029 174.600 0.130 0.000 1.094 21 S CA -0.727 57.526 58.200 0.087 0.000 0.983 21 S CB 1.883 65.082 63.200 -0.001 0.000 1.101 21 S HN 0.975 nan 8.310 nan 0.000 0.514 22 c N 2.971 121.563 118.600 -0.013 0.000 3.027 22 c HA 0.520 5.090 4.570 -0.001 0.000 0.350 22 c C -1.281 172.705 174.090 -0.173 0.000 1.042 22 c CA -0.661 55.643 56.329 -0.042 0.000 1.350 22 c CB -0.296 42.171 42.510 -0.073 0.000 1.809 22 c HN 0.887 nan 8.230 nan 0.000 0.513 23 K N 3.674 123.981 120.400 -0.155 0.000 2.201 23 K HA 0.668 4.987 4.320 -0.001 0.000 0.278 23 K C 0.096 176.598 176.600 -0.163 0.000 1.027 23 K CA 0.054 56.213 56.287 -0.213 0.000 0.909 23 K CB 1.784 34.197 32.500 -0.144 0.000 1.062 23 K HN 0.793 nan 8.250 nan 0.000 0.465 24 A N 1.739 124.402 122.820 -0.262 0.000 2.317 24 A HA 0.538 4.857 4.320 -0.001 0.000 0.327 24 A C -0.300 177.214 177.584 -0.116 0.000 1.178 24 A CA -0.458 51.505 52.037 -0.124 0.000 0.817 24 A CB 1.129 20.043 19.000 -0.144 0.000 1.189 24 A HN 0.565 nan 8.150 nan 0.000 0.489 25 S N 0.091 115.814 115.700 0.038 0.000 2.570 25 S HA 0.664 5.133 4.470 -0.001 0.000 0.286 25 S C 0.795 175.506 174.600 0.186 0.000 1.099 25 S CA 0.603 58.831 58.200 0.047 0.000 0.913 25 S CB 1.379 64.607 63.200 0.047 0.000 1.085 25 S HN 2.480 nan 8.310 nan 0.000 0.480 26 G N 1.336 110.215 108.800 0.133 0.000 2.179 26 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 26 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 26 G C -0.228 174.849 174.900 0.295 0.000 0.977 26 G CA 1.179 46.391 45.100 0.186 0.000 0.641 26 G HN 1.530 nan 8.290 nan 0.000 0.533 27 Y N -2.756 117.604 120.300 0.099 0.000 2.840 27 Y HA 0.757 5.306 4.550 -0.001 0.000 0.324 27 Y C 0.159 176.186 175.900 0.212 0.000 1.378 27 Y CA -0.541 57.651 58.100 0.154 0.000 1.077 27 Y CB 0.691 39.245 38.460 0.157 0.000 1.361 27 Y HN 0.421 nan 8.280 nan 0.000 0.459 28 S N 1.861 117.723 115.700 0.270 0.000 3.869 28 S HA 0.092 4.561 4.470 -0.001 0.000 0.241 28 S C 0.711 175.375 174.600 0.107 0.000 1.363 28 S CA -0.524 57.751 58.200 0.125 0.000 0.894 28 S CB -1.352 61.924 63.200 0.127 0.000 1.519 28 S HN 0.636 nan 8.310 nan 0.000 0.470 29 F N 4.174 123.841 119.950 -0.470 0.000 2.141 29 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 29 F C 2.173 177.986 175.800 0.023 0.000 1.079 29 F CA 2.139 59.921 58.000 -0.364 0.000 1.264 29 F CB -0.508 38.280 39.000 -0.353 0.000 1.011 29 F HN 0.559 nan 8.300 nan 0.000 0.487 30 S N -1.356 114.261 115.700 -0.138 0.000 2.558 30 S HA 0.027 4.496 4.470 -0.001 0.000 0.217 30 S C 1.810 176.303 174.600 -0.179 0.000 0.975 30 S CA 0.758 58.833 58.200 -0.207 0.000 0.912 30 S CB -0.245 62.957 63.200 0.004 0.000 0.776 30 S HN 0.438 nan 8.310 nan 0.000 0.526 31 S N 0.619 116.098 115.700 -0.368 0.000 2.524 31 S HA 0.338 4.807 4.470 -0.001 0.000 0.216 31 S C 0.056 174.145 174.600 -0.852 0.000 0.987 31 S CA 0.086 57.846 58.200 -0.733 0.000 0.909 31 S CB 0.091 62.652 63.200 -1.064 0.000 0.781 31 S HN 0.427 nan 8.310 nan 0.000 0.521 32 F N 0.456 120.384 119.950 -0.035 0.000 2.914 32 F HA 0.781 5.308 4.527 -0.001 0.000 0.379 32 F C 0.903 176.677 175.800 -0.042 0.000 1.324 32 F CA -1.061 56.950 58.000 0.018 0.000 1.112 32 F CB -0.066 39.005 39.000 0.118 0.000 1.574 32 F HN -0.010 nan 8.300 nan 0.000 0.483 33 G N -0.188 108.803 108.800 0.318 0.000 2.733 33 G HA2 0.694 4.654 3.960 -0.001 0.000 0.288 33 G HA3 0.694 4.654 3.960 -0.001 0.000 0.288 33 G C -2.009 172.981 174.900 0.150 0.000 1.373 33 G CA -0.640 44.575 45.100 0.191 0.000 0.895 33 G HN 0.288 nan 8.290 nan 0.000 0.479 34 I N 0.575 121.167 120.570 0.036 0.000 2.533 34 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 34 I C -0.388 175.743 176.117 0.024 0.000 1.056 34 I CA -0.633 60.650 61.300 -0.027 0.000 1.057 34 I CB 1.692 39.621 38.000 -0.119 0.000 1.240 34 I HN 0.297 nan 8.210 nan 0.000 0.423 35 S N 4.815 120.456 115.700 -0.098 0.000 2.472 35 S HA 0.584 5.053 4.470 -0.001 0.000 0.303 35 S C -1.372 172.945 174.600 -0.471 0.000 1.099 35 S CA -0.461 57.688 58.200 -0.085 0.000 1.077 35 S CB 1.217 64.344 63.200 -0.122 0.000 1.031 35 S HN 0.402 nan 8.310 nan 0.000 0.487 36 W N 2.318 123.447 121.300 -0.286 0.000 2.475 36 W HA 0.666 5.325 4.660 -0.002 0.000 0.317 36 W C -0.777 175.538 176.519 -0.340 0.000 1.046 36 W CA -0.501 56.674 57.345 -0.284 0.000 1.215 36 W CB 1.263 30.580 29.460 -0.238 0.000 1.335 36 W HN 0.282 nan 8.180 nan 0.000 0.471 37 V N 3.834 123.773 119.914 0.042 0.000 2.962 37 V HA 0.663 4.782 4.120 -0.001 0.000 0.313 37 V C -0.256 175.925 176.094 0.146 0.000 1.099 37 V CA -1.355 60.997 62.300 0.086 0.000 0.971 37 V CB 2.118 34.053 31.823 0.186 0.000 1.028 37 V HN 0.588 nan 8.190 nan 0.000 0.430 38 R N 2.355 122.860 120.500 0.009 0.000 2.836 38 R HA 0.787 5.126 4.340 -0.001 0.000 0.269 38 R C -1.431 174.855 176.300 -0.023 0.000 1.010 38 R CA -0.878 55.108 56.100 -0.190 0.000 0.930 38 R CB 2.369 32.184 30.300 -0.808 0.000 1.218 38 R HN 0.662 nan 8.270 nan 0.000 0.473 39 Q N 1.659 121.418 119.800 -0.068 0.000 2.483 39 Q HA 0.394 4.734 4.340 -0.001 0.000 0.245 39 Q C -1.329 174.683 176.000 0.020 0.000 0.902 39 Q CA -0.459 55.376 55.803 0.052 0.000 0.767 39 Q CB 2.043 30.891 28.738 0.184 0.000 1.341 39 Q HN 0.847 nan 8.270 nan 0.000 0.453 40 A N 4.391 127.229 122.820 0.030 0.000 2.520 40 A HA 0.384 4.704 4.320 -0.001 0.000 0.235 40 A C -2.256 175.369 177.584 0.068 0.000 1.065 40 A CA -0.775 51.293 52.037 0.052 0.000 0.764 40 A CB -0.272 18.766 19.000 0.062 0.000 1.002 40 A HN 0.516 nan 8.150 nan 0.000 0.502 41 P HA 0.229 nan 4.420 nan 0.000 0.263 41 P C 0.874 178.219 177.300 0.075 0.000 1.195 41 P CA 1.695 64.844 63.100 0.081 0.000 0.762 41 P CB 0.384 32.138 31.700 0.090 0.000 0.799 42 G N 1.642 110.487 108.800 0.075 0.000 2.153 42 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 42 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 42 G C 0.057 174.995 174.900 0.062 0.000 0.994 42 G CA 0.183 45.323 45.100 0.068 0.000 0.698 42 G HN 0.570 nan 8.290 nan 0.000 0.521 43 Q N -1.383 118.457 119.800 0.067 0.000 3.156 43 Q HA 0.690 5.030 4.340 -0.001 0.000 0.301 43 Q C 0.858 176.902 176.000 0.074 0.000 1.026 43 Q CA -0.348 55.495 55.803 0.066 0.000 0.827 43 Q CB 0.873 29.650 28.738 0.066 0.000 1.490 43 Q HN 0.501 nan 8.270 nan 0.000 0.492 44 G N -0.201 108.646 108.800 0.078 0.000 2.547 44 G HA2 0.548 4.508 3.960 -0.001 0.000 0.291 44 G HA3 0.548 4.508 3.960 -0.001 0.000 0.291 44 G C -0.941 174.027 174.900 0.113 0.000 1.211 44 G CA -0.649 44.504 45.100 0.088 0.000 0.950 44 G HN 0.345 nan 8.290 nan 0.000 0.504 45 L N 0.468 121.770 121.223 0.131 0.000 2.326 45 L HA 0.407 4.746 4.340 -0.001 0.000 0.278 45 L C 0.082 177.071 176.870 0.199 0.000 1.092 45 L CA -0.367 54.581 54.840 0.180 0.000 0.810 45 L CB 1.161 43.347 42.059 0.211 0.000 1.153 45 L HN 0.707 nan 8.230 nan 0.000 0.439 46 E N 2.280 122.603 120.200 0.206 0.000 2.263 46 E HA 0.179 4.528 4.350 -0.001 0.000 0.268 46 E C -1.537 175.199 176.600 0.227 0.000 0.884 46 E CA -0.891 55.658 56.400 0.248 0.000 0.766 46 E CB 1.352 31.217 29.700 0.276 0.000 1.196 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 5.738 127.086 121.300 0.080 0.000 2.253 47 W HA 0.164 4.823 4.660 -0.002 0.000 0.322 47 W C -0.042 176.443 176.519 -0.056 0.000 1.342 47 W CA -0.291 57.058 57.345 0.006 0.000 1.218 47 W CB 0.691 30.188 29.460 0.061 0.000 1.205 47 W HN 0.692 nan 8.180 nan 0.000 0.551 48 L N 5.478 126.314 121.223 -0.646 0.000 2.202 48 L HA 0.375 4.715 4.340 -0.001 0.000 0.205 48 L C 1.336 177.674 176.870 -0.887 0.000 1.083 48 L CA 0.927 55.214 54.840 -0.922 0.000 0.790 48 L CB -1.033 40.545 42.059 -0.802 0.000 0.942 48 L HN 0.709 nan 8.230 nan 0.000 0.452 49 G N -1.580 106.338 108.800 -1.471 0.000 2.345 49 G HA2 0.168 4.127 3.960 -0.001 0.000 0.285 49 G HA3 0.168 4.127 3.960 -0.001 0.000 0.285 49 G C -2.746 171.852 174.900 -0.503 0.000 1.297 49 G CA -0.325 44.007 45.100 -1.280 0.000 0.875 49 G HN 0.068 nan 8.290 nan 0.000 0.506 50 W N -0.406 120.854 121.300 -0.067 0.000 3.118 50 W HA 0.815 5.474 4.660 -0.001 0.000 0.328 50 W C -1.060 175.581 176.519 0.203 0.000 1.239 50 W CA -0.618 56.853 57.345 0.211 0.000 1.176 50 W CB 1.279 31.010 29.460 0.451 0.000 1.433 50 W HN 0.865 nan 8.180 nan 0.000 0.562 51 I N 2.088 122.115 120.570 -0.906 0.000 3.848 51 I HA 0.746 4.916 4.170 -0.001 0.000 0.280 51 I C -0.177 175.121 176.117 -1.365 0.000 1.127 51 I CA -0.260 60.381 61.300 -1.099 0.000 1.295 51 I CB 1.424 39.232 38.000 -0.320 0.000 1.270 51 I HN 0.680 nan 8.210 nan 0.000 0.418 52 A N -0.718 121.856 122.820 -0.410 0.000 2.701 52 A HA 0.238 4.557 4.320 -0.001 0.000 0.241 52 A C 0.530 177.878 177.584 -0.394 0.000 1.231 52 A CA -0.146 51.550 52.037 -0.568 0.000 1.003 52 A CB -0.152 18.115 19.000 -1.223 0.000 1.281 52 A HN 0.627 nan 8.150 nan 0.000 0.600 53 F N 1.979 121.637 119.950 -0.487 0.000 2.383 53 F HA 0.160 4.686 4.527 -0.001 0.000 0.287 53 F C 1.579 177.076 175.800 -0.505 0.000 1.069 53 F CA 1.663 59.383 58.000 -0.468 0.000 1.402 53 F CB 0.236 38.921 39.000 -0.525 0.000 1.116 53 F HN 0.353 nan 8.300 nan 0.000 0.549 54 N N -1.612 116.585 118.700 -0.838 0.000 2.257 54 N HA 0.222 4.961 4.740 -0.001 0.000 0.200 54 N C 1.399 176.477 175.510 -0.720 0.000 1.163 54 N CA 0.675 53.104 53.050 -1.036 0.000 0.891 54 N CB 1.053 38.613 38.487 -1.546 0.000 1.067 54 N HN 0.292 nan 8.380 nan 0.000 0.497 55 G N 0.605 109.091 108.800 -0.524 0.000 2.176 55 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 55 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 55 G C -0.399 174.416 174.900 -0.142 0.000 0.979 55 G CA -0.094 44.838 45.100 -0.280 0.000 0.641 55 G HN 0.278 nan 8.290 nan 0.000 0.530 56 Y N 1.895 122.026 120.300 -0.281 0.000 2.578 56 Y HA 0.475 5.024 4.550 -0.001 0.000 0.339 56 Y C 1.365 177.019 175.900 -0.409 0.000 1.231 56 Y CA -0.105 57.864 58.100 -0.218 0.000 1.461 56 Y CB 0.460 38.893 38.460 -0.045 0.000 1.323 56 Y HN 0.440 nan 8.280 nan 0.000 0.590 57 T N -0.050 114.462 114.554 -0.071 0.000 2.883 57 T HA 0.723 5.073 4.350 -0.001 0.000 0.296 57 T C -1.113 173.590 174.700 0.006 0.000 1.117 57 T CA -1.192 60.801 62.100 -0.178 0.000 1.006 57 T CB 2.668 71.331 68.868 -0.342 0.000 1.191 57 T HN 0.274 nan 8.240 nan 0.000 0.508 58 K N 1.183 121.660 120.400 0.129 0.000 2.652 58 K HA 0.504 4.823 4.320 -0.001 0.000 0.249 58 K C -2.185 174.555 176.600 0.233 0.000 0.986 58 K CA -0.745 55.697 56.287 0.258 0.000 0.867 58 K CB 0.419 33.303 32.500 0.640 0.000 1.201 58 K HN 0.647 nan 8.250 nan 0.000 0.450 59 Y N 1.041 121.427 120.300 0.143 0.000 2.361 59 Y HA 0.648 5.197 4.550 -0.001 0.000 0.332 59 Y C 0.624 176.591 175.900 0.112 0.000 1.101 59 Y CA -1.723 56.400 58.100 0.038 0.000 1.137 59 Y CB 1.607 40.104 38.460 0.061 0.000 1.207 59 Y HN 0.609 nan 8.280 nan 0.000 0.463 60 A N 2.436 125.407 122.820 0.253 0.000 2.366 60 A HA 0.169 4.488 4.320 -0.001 0.000 0.272 60 A C 1.359 179.155 177.584 0.353 0.000 1.135 60 A CA -0.438 51.827 52.037 0.379 0.000 0.804 60 A CB 0.255 19.534 19.000 0.465 0.000 1.064 60 A HN 0.990 nan 8.150 nan 0.000 0.499 61 Q N 1.428 121.387 119.800 0.265 0.000 2.268 61 Q HA -0.268 4.072 4.340 -0.001 0.000 0.213 61 Q C 1.727 177.760 176.000 0.054 0.000 0.995 61 Q CA 2.464 58.359 55.803 0.154 0.000 0.901 61 Q CB -0.095 28.715 28.738 0.121 0.000 0.921 61 Q HN 0.807 nan 8.270 nan 0.000 0.421 62 K N -1.457 118.936 120.400 -0.011 0.000 2.418 62 K HA -0.050 4.269 4.320 -0.001 0.000 0.195 62 K C 0.349 176.529 176.600 -0.699 0.000 1.035 62 K CA 0.648 56.694 56.287 -0.401 0.000 1.003 62 K CB 0.318 32.463 32.500 -0.592 0.000 0.793 62 K HN 0.200 nan 8.250 nan 0.000 0.494 63 F N -0.187 119.767 119.950 0.007 0.000 2.831 63 F HA 0.083 4.609 4.527 -0.002 0.000 0.334 63 F C 1.787 177.524 175.800 -0.105 0.000 1.071 63 F CA -0.519 57.444 58.000 -0.061 0.000 1.172 63 F CB 0.130 39.064 39.000 -0.109 0.000 1.054 63 F HN -0.037 nan 8.300 nan 0.000 0.572 64 Q N 0.472 120.359 119.800 0.145 0.000 2.308 64 Q HA -0.209 4.131 4.340 -0.001 0.000 0.209 64 Q C 0.469 176.525 176.000 0.094 0.000 0.985 64 Q CA 2.069 57.980 55.803 0.179 0.000 0.881 64 Q CB -0.430 28.467 28.738 0.265 0.000 0.917 64 Q HN 0.243 nan 8.270 nan 0.000 0.443 65 D N 0.492 120.914 120.400 0.037 0.000 2.323 65 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 65 D C 1.196 177.486 176.300 -0.016 0.000 0.973 65 D CA 0.632 54.641 54.000 0.016 0.000 0.874 65 D CB 0.305 41.105 40.800 0.000 0.000 0.930 65 D HN 0.382 nan 8.370 nan 0.000 0.521 66 R N -0.596 119.876 120.500 -0.045 0.000 2.568 66 R HA 0.182 4.521 4.340 -0.001 0.000 0.254 66 R C 0.268 176.485 176.300 -0.137 0.000 0.925 66 R CA 0.022 56.082 56.100 -0.066 0.000 1.025 66 R CB 1.251 31.530 30.300 -0.034 0.000 1.428 66 R HN -0.038 nan 8.270 nan 0.000 0.573 67 V N 0.604 120.367 119.914 -0.251 0.000 2.953 67 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 67 V C 0.099 175.893 176.094 -0.501 0.000 1.073 67 V CA -0.283 61.752 62.300 -0.443 0.000 1.064 67 V CB 1.647 33.053 31.823 -0.696 0.000 1.047 67 V HN -0.018 nan 8.190 nan 0.000 0.478 68 T N 4.213 118.541 114.554 -0.377 0.000 3.186 68 T HA 0.506 4.856 4.350 -0.001 0.000 0.320 68 T C -0.560 174.065 174.700 -0.124 0.000 0.955 68 T CA -0.309 61.696 62.100 -0.159 0.000 1.030 68 T CB 0.899 69.722 68.868 -0.075 0.000 1.013 68 T HN 0.624 nan 8.240 nan 0.000 0.454 69 M N 3.142 122.762 119.600 0.032 0.000 2.300 69 M HA 0.640 5.120 4.480 -0.001 0.000 0.348 69 M C 0.497 176.865 176.300 0.113 0.000 1.151 69 M CA -0.499 54.832 55.300 0.052 0.000 1.046 69 M CB 1.739 34.427 32.600 0.146 0.000 1.647 69 M HN 0.756 nan 8.290 nan 0.000 0.451 70 T N -1.267 113.373 114.554 0.143 0.000 2.754 70 T HA 0.882 5.231 4.350 -0.001 0.000 0.296 70 T C -0.535 174.313 174.700 0.247 0.000 1.205 70 T CA -0.728 61.464 62.100 0.152 0.000 1.009 70 T CB 2.173 71.115 68.868 0.123 0.000 1.368 70 T HN 0.793 nan 8.240 nan 0.000 0.509 71 T N -1.479 113.208 114.554 0.222 0.000 2.853 71 T HA 0.629 4.978 4.350 -0.001 0.000 0.311 71 T C -2.139 172.716 174.700 0.258 0.000 1.307 71 T CA -0.668 61.607 62.100 0.291 0.000 1.019 71 T CB 2.157 71.193 68.868 0.280 0.000 1.264 71 T HN 0.761 nan 8.240 nan 0.000 0.497 72 D N 0.804 121.370 120.400 0.277 0.000 2.389 72 D HA 0.367 5.007 4.640 -0.001 0.000 0.256 72 D C 1.104 177.500 176.300 0.160 0.000 1.239 72 D CA -0.401 53.713 54.000 0.191 0.000 0.925 72 D CB 1.594 42.526 40.800 0.220 0.000 1.145 72 D HN 0.611 nan 8.370 nan 0.000 0.542 73 T N 0.669 115.320 114.554 0.162 0.000 2.897 73 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 73 T C 1.784 176.537 174.700 0.087 0.000 1.084 73 T CA 1.733 63.938 62.100 0.175 0.000 1.123 73 T CB 0.099 69.013 68.868 0.078 0.000 0.865 73 T HN 0.479 nan 8.240 nan 0.000 0.496 74 S N 1.147 116.872 115.700 0.043 0.000 2.458 74 S HA -0.035 4.435 4.470 -0.001 0.000 0.223 74 S C 1.934 176.521 174.600 -0.022 0.000 1.019 74 S CA 0.874 59.081 58.200 0.011 0.000 0.937 74 S CB -0.360 62.848 63.200 0.013 0.000 0.788 74 S HN 0.584 nan 8.310 nan 0.000 0.511 75 T N -1.771 112.754 114.554 -0.047 0.000 3.044 75 T HA 0.352 4.702 4.350 -0.001 0.000 0.260 75 T C 0.428 174.976 174.700 -0.254 0.000 1.019 75 T CA 0.245 62.285 62.100 -0.101 0.000 0.921 75 T CB -0.262 68.577 68.868 -0.048 0.000 1.053 75 T HN 0.263 nan 8.240 nan 0.000 0.533 76 S N 1.163 116.659 115.700 -0.340 0.000 3.549 76 S HA -0.143 4.327 4.470 -0.001 0.000 0.366 76 S C 0.111 173.913 174.600 -1.331 0.000 1.012 76 S CA 0.805 58.483 58.200 -0.870 0.000 1.141 76 S CB -2.199 60.677 63.200 -0.541 0.000 0.910 76 S HN 0.809 nan 8.310 nan 0.000 0.471 77 T N 1.317 115.315 114.554 -0.926 0.000 2.841 77 T HA 0.703 5.053 4.350 -0.001 0.000 0.285 77 T C 0.107 174.550 174.700 -0.429 0.000 0.991 77 T CA 0.022 61.706 62.100 -0.693 0.000 0.966 77 T CB 1.864 70.399 68.868 -0.555 0.000 0.962 77 T HN 0.549 nan 8.240 nan 0.000 0.438 78 A N 2.945 125.621 122.820 -0.240 0.000 2.303 78 A HA 0.816 5.136 4.320 -0.001 0.000 0.317 78 A C -1.372 176.156 177.584 -0.094 0.000 1.149 78 A CA -0.553 51.541 52.037 0.095 0.000 0.822 78 A CB 0.446 19.646 19.000 0.332 0.000 1.131 78 A HN 0.810 nan 8.150 nan 0.000 0.493 79 Y N 0.701 121.163 120.300 0.271 0.000 2.446 79 Y HA 0.597 5.146 4.550 -0.001 0.000 0.345 79 Y C 0.121 175.933 175.900 -0.146 0.000 0.984 79 Y CA -0.800 57.358 58.100 0.097 0.000 1.058 79 Y CB 2.131 40.590 38.460 -0.003 0.000 1.220 79 Y HN 0.558 nan 8.280 nan 0.000 0.455 80 M N 3.129 122.512 119.600 -0.362 0.000 2.253 80 M HA 0.391 4.870 4.480 -0.001 0.000 0.314 80 M C -1.510 174.513 176.300 -0.461 0.000 1.019 80 M CA -0.356 54.456 55.300 -0.813 0.000 0.932 80 M CB 1.628 33.126 32.600 -1.838 0.000 1.606 80 M HN 0.944 nan 8.290 nan 0.000 0.430 81 E N 4.039 124.016 120.200 -0.372 0.000 2.288 81 E HA 0.839 5.188 4.350 -0.001 0.000 0.268 81 E C -1.887 174.551 176.600 -0.270 0.000 0.885 81 E CA -0.604 55.635 56.400 -0.268 0.000 0.767 81 E CB 2.303 31.893 29.700 -0.183 0.000 1.220 81 E HN 0.742 nan 8.360 nan 0.000 0.427 82 L N 3.141 124.347 121.223 -0.029 0.000 2.592 82 L HA 0.502 4.841 4.340 -0.001 0.000 0.258 82 L C -0.732 176.133 176.870 -0.008 0.000 0.926 82 L CA -0.778 54.052 54.840 -0.017 0.000 0.885 82 L CB 1.832 43.876 42.059 -0.025 0.000 1.380 82 L HN 0.611 nan 8.230 nan 0.000 0.415 83 R N 0.120 120.624 120.500 0.006 0.000 2.960 83 R HA 0.558 4.898 4.340 -0.001 0.000 0.249 83 R C 0.564 176.874 176.300 0.017 0.000 1.192 83 R CA -0.465 55.637 56.100 0.004 0.000 1.035 83 R CB 1.424 31.724 30.300 -0.000 0.000 1.234 83 R HN 0.493 nan 8.270 nan 0.000 0.493 84 S N 0.097 115.802 115.700 0.008 0.000 2.368 84 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 84 S C 1.103 175.724 174.600 0.035 0.000 1.030 84 S CA 1.826 60.032 58.200 0.011 0.000 0.999 84 S CB -0.535 62.661 63.200 -0.007 0.000 0.844 84 S HN 0.775 nan 8.310 nan 0.000 0.459 85 D N 0.070 120.492 120.400 0.037 0.000 2.338 85 D HA -0.002 4.638 4.640 -0.001 0.000 0.239 85 D C 0.466 176.822 176.300 0.092 0.000 1.095 85 D CA 0.217 54.249 54.000 0.053 0.000 0.888 85 D CB -0.497 40.324 40.800 0.035 0.000 0.899 85 D HN 0.325 nan 8.370 nan 0.000 0.525 86 D N 0.216 120.684 120.400 0.112 0.000 2.339 86 D HA -0.011 4.628 4.640 -0.001 0.000 0.217 86 D C 0.036 176.481 176.300 0.241 0.000 1.050 86 D CA 0.276 54.394 54.000 0.197 0.000 0.856 86 D CB 0.112 41.010 40.800 0.163 0.000 0.922 86 D HN 0.076 nan 8.370 nan 0.000 0.518 87 T N 1.460 116.110 114.554 0.161 0.000 2.793 87 T HA 0.421 4.770 4.350 -0.001 0.000 0.289 87 T C 0.054 174.862 174.700 0.180 0.000 0.956 87 T CA 0.149 62.346 62.100 0.162 0.000 1.177 87 T CB 0.449 69.385 68.868 0.114 0.000 0.897 87 T HN 0.146 nan 8.240 nan 0.000 0.533 88 A N 3.407 126.373 122.820 0.244 0.000 2.586 88 A HA 0.490 4.810 4.320 -0.001 0.000 0.298 88 A C -0.905 176.825 177.584 0.243 0.000 1.013 88 A CA -0.753 51.387 52.037 0.172 0.000 0.707 88 A CB 0.698 19.691 19.000 -0.012 0.000 1.276 88 A HN 0.551 nan 8.150 nan 0.000 0.414 89 V N 2.560 122.506 119.914 0.054 0.000 2.455 89 V HA 0.364 4.484 4.120 -0.001 0.000 0.273 89 V C -0.957 175.040 176.094 -0.162 0.000 1.045 89 V CA 0.386 62.670 62.300 -0.027 0.000 0.976 89 V CB 0.280 31.994 31.823 -0.182 0.000 0.993 89 V HN 0.646 nan 8.190 nan 0.000 0.475 90 Y N 5.428 125.626 120.300 -0.170 0.000 2.331 90 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 90 Y C -0.147 175.725 175.900 -0.046 0.000 0.992 90 Y CA -0.827 57.252 58.100 -0.034 0.000 1.121 90 Y CB 0.968 39.451 38.460 0.038 0.000 1.184 90 Y HN 0.523 nan 8.280 nan 0.000 0.469 91 Y N 1.451 121.953 120.300 0.337 0.000 2.567 91 Y HA 0.632 5.181 4.550 -0.002 0.000 0.333 91 Y C 0.255 176.137 175.900 -0.029 0.000 1.106 91 Y CA -1.324 56.909 58.100 0.222 0.000 1.157 91 Y CB 1.406 40.047 38.460 0.302 0.000 1.277 91 Y HN 0.700 nan 8.280 nan 0.000 0.490 92 c N 0.210 118.706 118.600 -0.173 0.000 2.614 92 c HA 1.029 5.599 4.570 -0.001 0.000 0.320 92 c C -0.483 173.243 174.090 -0.606 0.000 1.200 92 c CA -0.935 54.906 56.329 -0.813 0.000 1.700 92 c CB 0.651 42.382 42.510 -1.298 0.000 2.275 92 c HN 1.055 nan 8.230 nan 0.000 0.492 93 A N 2.215 124.586 122.820 -0.748 0.000 2.520 93 A HA 0.804 5.124 4.320 -0.001 0.000 0.298 93 A C -0.493 176.884 177.584 -0.344 0.000 1.051 93 A CA -0.641 50.997 52.037 -0.665 0.000 0.690 93 A CB 1.041 19.251 19.000 -1.317 0.000 1.281 93 A HN 1.179 nan 8.150 nan 0.000 0.402 94 R N 1.183 121.571 120.500 -0.186 0.000 2.679 94 R HA 0.287 4.627 4.340 -0.001 0.000 0.268 94 R C -1.168 175.135 176.300 0.004 0.000 1.044 94 R CA 0.339 56.395 56.100 -0.074 0.000 1.105 94 R CB 0.479 30.662 30.300 -0.197 0.000 0.989 94 R HN 0.722 nan 8.270 nan 0.000 0.447 95 D N 3.851 124.314 120.400 0.106 0.000 2.936 95 D HA 0.203 4.843 4.640 -0.001 0.000 0.238 95 D C -2.140 174.294 176.300 0.224 0.000 1.248 95 D CA -1.879 52.264 54.000 0.238 0.000 0.903 95 D CB 2.346 43.409 40.800 0.438 0.000 1.544 95 D HN 0.346 nan 8.370 nan 0.000 0.543 96 P HA 0.117 nan 4.420 nan 0.000 0.241 96 P C 0.104 177.577 177.300 0.289 0.000 1.191 96 P CA 0.086 63.292 63.100 0.177 0.000 0.771 96 P CB 0.272 32.008 31.700 0.060 0.000 0.929 97 A N 0.379 123.363 122.820 0.273 0.000 2.302 97 A HA 0.548 4.867 4.320 -0.001 0.000 0.295 97 A C 1.303 179.197 177.584 0.516 0.000 1.235 97 A CA -0.088 52.115 52.037 0.278 0.000 0.876 97 A CB 0.359 19.332 19.000 -0.045 0.000 1.133 97 A HN 0.126 nan 8.150 nan 0.000 0.533 98 A N 1.720 124.731 122.820 0.318 0.000 2.220 98 A HA 0.305 4.624 4.320 -0.001 0.000 0.211 98 A C 0.813 178.290 177.584 -0.178 0.000 1.176 98 A CA 0.279 52.328 52.037 0.020 0.000 0.834 98 A CB -0.215 18.603 19.000 -0.303 0.000 0.868 98 A HN 0.931 nan 8.150 nan 0.000 0.488 99 W N -2.207 119.351 121.300 0.429 0.000 2.324 99 W HA 0.444 5.103 4.660 -0.001 0.000 0.316 99 W C -0.903 175.787 176.519 0.284 0.000 0.927 99 W CA -0.417 57.164 57.345 0.394 0.000 1.438 99 W CB 0.802 30.397 29.460 0.224 0.000 1.085 99 W HN 0.085 nan 8.180 nan 0.000 0.532 100 F N 1.740 121.715 119.950 0.041 0.000 2.659 100 F HA 0.472 4.998 4.527 -0.002 0.000 0.342 100 F C -0.956 174.926 175.800 0.137 0.000 1.168 100 F CA -1.762 56.235 58.000 -0.006 0.000 1.003 100 F CB 1.340 40.278 39.000 -0.103 0.000 1.267 100 F HN -0.330 nan 8.300 nan 0.000 0.463 101 D N 4.154 124.640 120.400 0.143 0.000 2.688 101 D HA 0.392 5.031 4.640 -0.001 0.000 0.210 101 D C -3.058 173.217 176.300 -0.042 0.000 1.333 101 D CA -1.020 53.050 54.000 0.118 0.000 0.920 101 D CB 3.012 43.841 40.800 0.048 0.000 1.554 101 D HN 0.144 nan 8.370 nan 0.000 0.579 102 P HA 0.564 nan 4.420 nan 0.000 0.325 102 P C -0.877 176.533 177.300 0.182 0.000 1.298 102 P CA -0.501 62.700 63.100 0.169 0.000 0.771 102 P CB 1.024 32.781 31.700 0.094 0.000 1.389 103 W N -1.426 119.849 121.300 -0.042 0.000 2.761 103 W HA 0.583 5.243 4.660 -0.000 0.000 0.340 103 W C 0.563 177.083 176.519 0.002 0.000 1.072 103 W CA -0.103 57.214 57.345 -0.046 0.000 1.215 103 W CB 1.080 30.467 29.460 -0.123 0.000 1.420 103 W HN 0.378 nan 8.180 nan 0.000 0.519 104 G N 0.975 109.915 108.800 0.234 0.000 2.606 104 G HA2 0.236 4.195 3.960 -0.001 0.000 0.252 104 G HA3 0.236 4.195 3.960 -0.001 0.000 0.252 104 G C 0.314 175.428 174.900 0.358 0.000 1.206 104 G CA -0.377 44.853 45.100 0.217 0.000 0.861 104 G HN 0.581 nan 8.290 nan 0.000 0.561 105 Q N 0.043 119.996 119.800 0.254 0.000 2.226 105 Q HA 0.308 4.648 4.340 -0.001 0.000 0.204 105 Q C 1.348 177.541 176.000 0.322 0.000 0.975 105 Q CA 0.829 56.789 55.803 0.261 0.000 0.866 105 Q CB -0.309 28.518 28.738 0.149 0.000 0.915 105 Q HN 1.397 nan 8.270 nan 0.000 0.440 106 G N -1.077 107.865 108.800 0.237 0.000 2.612 106 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.686 106 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.686 106 G C -0.805 174.086 174.900 -0.014 0.000 1.274 106 G CA -0.558 44.515 45.100 -0.045 0.000 0.849 106 G HN 0.067 nan 8.290 nan 0.000 0.595 107 T N 1.438 115.969 114.554 -0.038 0.000 3.078 107 T HA 0.462 4.812 4.350 -0.001 0.000 0.328 107 T C 0.250 174.982 174.700 0.054 0.000 0.987 107 T CA -0.403 61.717 62.100 0.033 0.000 1.049 107 T CB 1.216 70.129 68.868 0.075 0.000 1.011 107 T HN 0.889 nan 8.240 nan 0.000 0.463 108 M N 4.277 123.898 119.600 0.036 0.000 2.260 108 M HA 0.276 4.756 4.480 -0.001 0.000 0.348 108 M C -0.982 175.359 176.300 0.069 0.000 1.342 108 M CA -0.051 55.288 55.300 0.066 0.000 1.040 108 M CB -0.195 32.434 32.600 0.048 0.000 1.810 108 M HN 0.376 nan 8.290 nan 0.000 0.453 109 V N 5.250 125.232 119.914 0.114 0.000 2.569 109 V HA 0.525 4.644 4.120 -0.001 0.000 0.301 109 V C -0.650 175.512 176.094 0.113 0.000 1.044 109 V CA -0.729 61.609 62.300 0.063 0.000 0.874 109 V CB 2.152 33.936 31.823 -0.065 0.000 1.002 109 V HN 0.907 nan 8.190 nan 0.000 0.424 110 T N 3.647 118.263 114.554 0.103 0.000 2.786 110 T HA 0.540 4.889 4.350 -0.001 0.000 0.283 110 T C -0.372 174.408 174.700 0.133 0.000 0.992 110 T CA -0.545 61.642 62.100 0.144 0.000 0.954 110 T CB 1.683 70.671 68.868 0.200 0.000 0.934 110 T HN 0.272 nan 8.240 nan 0.000 0.440 111 V N 3.242 123.219 119.914 0.105 0.000 2.304 111 V HA 0.573 4.693 4.120 -0.001 0.000 0.269 111 V C 0.161 176.280 176.094 0.042 0.000 1.036 111 V CA -0.389 61.950 62.300 0.065 0.000 0.840 111 V CB 0.762 32.610 31.823 0.041 0.000 1.036 111 V HN 0.953 nan 8.190 nan 0.000 0.466 112 S N 2.795 118.519 115.700 0.040 0.000 2.594 112 S HA 0.324 4.793 4.470 -0.001 0.000 0.296 112 S C 0.722 175.215 174.600 -0.178 0.000 1.124 112 S CA -0.378 57.767 58.200 -0.091 0.000 1.011 112 S CB 1.667 64.788 63.200 -0.131 0.000 1.016 112 S HN 0.820 nan 8.310 nan 0.000 0.485 113 S N 2.938 118.524 115.700 -0.190 0.000 3.009 113 S HA 0.532 5.001 4.470 -0.001 0.000 0.243 113 S C 0.460 174.922 174.600 -0.230 0.000 1.012 113 S CA -0.098 58.004 58.200 -0.164 0.000 1.113 113 S CB -0.518 62.609 63.200 -0.122 0.000 0.827 113 S HN 0.902 nan 8.310 nan 0.000 0.495 114 A N 0.329 122.918 122.820 -0.385 0.000 2.530 114 A HA 0.914 5.233 4.320 -0.001 0.000 0.288 114 A C -0.109 177.238 177.584 -0.396 0.000 1.172 114 A CA -0.747 51.009 52.037 -0.469 0.000 0.733 114 A CB 1.356 19.915 19.000 -0.735 0.000 1.320 114 A HN 0.308 nan 8.150 nan 0.000 0.419 115 S N -1.402 114.174 115.700 -0.207 0.000 2.874 115 S HA 0.668 5.138 4.470 -0.001 0.000 0.318 115 S C 0.024 174.793 174.600 0.282 0.000 1.109 115 S CA 0.053 58.302 58.200 0.081 0.000 0.878 115 S CB 1.322 64.560 63.200 0.063 0.000 1.307 115 S HN 1.115 nan 8.310 nan 0.000 0.592 116 T N 1.749 116.481 114.554 0.298 0.000 2.902 116 T HA 0.254 4.603 4.350 -0.001 0.000 0.301 116 T C -0.691 174.166 174.700 0.260 0.000 1.012 116 T CA 0.466 62.761 62.100 0.325 0.000 1.151 116 T CB -0.440 68.552 68.868 0.208 0.000 0.946 116 T HN 0.400 nan 8.240 nan 0.000 0.542 117 K N 3.481 124.079 120.400 0.331 0.000 2.581 117 K HA 0.452 4.771 4.320 -0.001 0.000 0.249 117 K C 0.289 177.018 176.600 0.215 0.000 0.966 117 K CA -0.789 55.636 56.287 0.231 0.000 0.811 117 K CB 1.497 34.109 32.500 0.188 0.000 1.223 117 K HN 0.867 nan 8.250 nan 0.000 0.438 118 G N 3.781 112.672 108.800 0.151 0.000 2.594 118 G HA2 0.201 4.160 3.960 -0.001 0.000 0.243 118 G HA3 0.201 4.160 3.960 -0.001 0.000 0.243 118 G C -2.334 172.553 174.900 -0.022 0.000 1.229 118 G CA -0.664 44.484 45.100 0.081 0.000 0.843 118 G HN 0.312 nan 8.290 nan 0.000 0.578 119 P HA 0.259 nan 4.420 nan 0.000 0.276 119 P C -0.670 176.571 177.300 -0.099 0.000 1.244 119 P CA -0.441 62.591 63.100 -0.114 0.000 0.801 119 P CB 1.413 32.962 31.700 -0.251 0.000 1.006 120 S N 0.544 116.186 115.700 -0.096 0.000 2.669 120 S HA 0.318 4.787 4.470 -0.001 0.000 0.315 120 S C -0.192 174.124 174.600 -0.473 0.000 1.106 120 S CA -0.613 57.425 58.200 -0.270 0.000 1.107 120 S CB 0.560 63.672 63.200 -0.146 0.000 0.990 120 S HN 0.168 nan 8.310 nan 0.000 0.471 121 V N 5.019 124.610 119.914 -0.539 0.000 2.364 121 V HA 0.489 4.608 4.120 -0.001 0.000 0.272 121 V C -0.853 174.910 176.094 -0.552 0.000 1.036 121 V CA -0.260 61.797 62.300 -0.404 0.000 0.880 121 V CB -0.007 31.674 31.823 -0.237 0.000 0.991 121 V HN 0.705 nan 8.190 nan 0.000 0.460 122 F N 6.573 126.531 119.950 0.014 0.000 2.508 122 F HA 0.649 5.175 4.527 -0.001 0.000 0.325 122 F C -2.186 173.636 175.800 0.038 0.000 1.090 122 F CA -2.826 55.188 58.000 0.024 0.000 0.945 122 F CB 2.048 41.064 39.000 0.027 0.000 1.156 122 F HN 0.290 nan 8.300 nan 0.000 0.463 123 P HA 0.321 nan 4.420 nan 0.000 0.286 123 P C -0.929 176.467 177.300 0.160 0.000 1.261 123 P CA -0.338 62.865 63.100 0.171 0.000 0.821 123 P CB 1.543 33.327 31.700 0.141 0.000 1.013 124 L N 1.948 123.266 121.223 0.158 0.000 2.426 124 L HA 0.448 4.788 4.340 -0.001 0.000 0.255 124 L C 0.846 177.775 176.870 0.097 0.000 1.080 124 L CA -0.825 54.087 54.840 0.120 0.000 0.960 124 L CB 0.467 42.602 42.059 0.127 0.000 1.326 124 L HN 0.384 nan 8.230 nan 0.000 0.441 125 A N 4.282 127.148 122.820 0.077 0.000 2.445 125 A HA 0.517 4.837 4.320 -0.001 0.000 0.242 125 A C -2.096 175.501 177.584 0.022 0.000 1.075 125 A CA -0.768 51.302 52.037 0.055 0.000 0.777 125 A CB -0.235 18.797 19.000 0.052 0.000 1.013 125 A HN 0.350 nan 8.150 nan 0.000 0.493 126 P HA 0.393 nan 4.420 nan 0.000 0.276 126 P C -0.435 176.857 177.300 -0.013 0.000 1.252 126 P CA -0.073 63.010 63.100 -0.029 0.000 0.802 126 P CB 1.309 32.968 31.700 -0.069 0.000 1.035 127 S N -1.038 114.652 115.700 -0.017 0.000 2.643 127 S HA 0.312 4.781 4.470 -0.001 0.000 0.270 127 S C 0.339 174.932 174.600 -0.012 0.000 1.166 127 S CA -0.630 57.565 58.200 -0.009 0.000 0.815 127 S CB 0.466 63.664 63.200 -0.003 0.000 1.139 127 S HN 0.225 nan 8.310 nan 0.000 0.472 128 S N 0.240 115.935 115.700 -0.007 0.000 2.701 128 S HA 0.222 4.691 4.470 -0.001 0.000 0.220 128 S C 0.936 175.531 174.600 -0.008 0.000 0.954 128 S CA -0.015 58.181 58.200 -0.007 0.000 0.936 128 S CB -0.391 62.806 63.200 -0.004 0.000 0.777 128 S HN 0.617 nan 8.310 nan 0.000 0.518 129 K N 1.097 121.492 120.400 -0.008 0.000 2.477 129 K HA 0.145 4.465 4.320 -0.001 0.000 0.208 129 K C 1.091 177.685 176.600 -0.010 0.000 1.117 129 K CA 0.477 56.759 56.287 -0.008 0.000 1.039 129 K CB 0.415 32.911 32.500 -0.006 0.000 0.937 129 K HN 0.333 nan 8.250 nan 0.000 0.570 130 S N -0.983 114.709 115.700 -0.014 0.000 2.728 130 S HA 0.111 4.581 4.470 -0.001 0.000 0.257 130 S C 0.273 174.858 174.600 -0.026 0.000 1.060 130 S CA -0.408 57.781 58.200 -0.018 0.000 1.126 130 S CB 0.449 63.638 63.200 -0.017 0.000 1.099 130 S HN 0.084 nan 8.310 nan 0.000 0.617 131 T N 1.799 116.338 114.554 -0.025 0.000 2.943 131 T HA 0.808 5.157 4.350 -0.001 0.000 0.284 131 T C -0.019 174.670 174.700 -0.019 0.000 1.015 131 T CA -0.022 62.062 62.100 -0.028 0.000 1.042 131 T CB 1.597 70.448 68.868 -0.028 0.000 1.055 131 T HN 0.755 nan 8.240 nan 0.000 0.500 132 S N -0.677 115.012 115.700 -0.017 0.000 2.764 132 S HA 0.679 5.148 4.470 -0.001 0.000 0.289 132 S C -0.357 174.234 174.600 -0.016 0.000 1.235 132 S CA -0.143 58.045 58.200 -0.020 0.000 1.081 132 S CB 0.727 63.916 63.200 -0.018 0.000 1.319 132 S HN 1.955 nan 8.310 nan 0.000 0.492 133 G N -0.875 107.916 108.800 -0.015 0.000 3.715 133 G HA2 0.520 4.479 3.960 -0.001 0.000 0.228 133 G HA3 0.520 4.479 3.960 -0.001 0.000 0.228 133 G C 1.223 176.116 174.900 -0.012 0.000 1.825 133 G CA 0.975 46.068 45.100 -0.012 0.000 1.134 133 G HN 2.310 nan 8.290 nan 0.000 0.556 134 G N -0.325 108.468 108.800 -0.011 0.000 2.257 134 G HA2 0.004 3.964 3.960 -0.001 0.000 0.267 134 G HA3 0.004 3.964 3.960 -0.001 0.000 0.267 134 G C 0.760 175.650 174.900 -0.016 0.000 0.984 134 G CA 1.507 46.601 45.100 -0.010 0.000 0.626 134 G HN 2.373 nan 8.290 nan 0.000 0.540 135 T N -1.769 112.771 114.554 -0.023 0.000 2.824 135 T HA 0.876 5.226 4.350 -0.001 0.000 0.282 135 T C -0.136 174.535 174.700 -0.049 0.000 0.993 135 T CA 0.622 62.699 62.100 -0.038 0.000 0.967 135 T CB 2.085 70.931 68.868 -0.036 0.000 0.960 135 T HN 1.710 nan 8.240 nan 0.000 0.441 136 A N 2.620 125.396 122.820 -0.074 0.000 2.311 136 A HA 0.980 5.299 4.320 -0.001 0.000 0.334 136 A C 0.029 177.539 177.584 -0.122 0.000 1.139 136 A CA -0.850 51.133 52.037 -0.089 0.000 0.830 136 A CB 1.113 20.052 19.000 -0.102 0.000 1.234 136 A HN 1.587 nan 8.150 nan 0.000 0.483 137 A N 0.564 123.321 122.820 -0.105 0.000 2.355 137 A HA 0.768 5.087 4.320 -0.001 0.000 0.317 137 A C -0.759 176.760 177.584 -0.108 0.000 1.094 137 A CA -0.388 51.583 52.037 -0.110 0.000 0.764 137 A CB 0.645 19.613 19.000 -0.054 0.000 1.230 137 A HN 2.093 nan 8.150 nan 0.000 0.448 138 L N -0.206 120.928 121.223 -0.150 0.000 2.600 138 L HA 1.088 5.427 4.340 -0.001 0.000 0.257 138 L C -0.026 176.835 176.870 -0.016 0.000 1.048 138 L CA 0.213 55.003 54.840 -0.084 0.000 0.869 138 L CB 1.302 43.282 42.059 -0.132 0.000 1.482 138 L HN 1.486 nan 8.230 nan 0.000 0.408 139 G N -1.299 107.629 108.800 0.213 0.000 2.450 139 G HA2 0.543 4.502 3.960 -0.001 0.000 0.273 139 G HA3 0.543 4.502 3.960 -0.001 0.000 0.273 139 G C -1.872 173.315 174.900 0.478 0.000 1.221 139 G CA -0.011 45.432 45.100 0.571 0.000 0.900 139 G HN 0.867 nan 8.290 nan 0.000 0.483 140 c N -0.560 118.265 118.600 0.374 0.000 2.698 140 c HA 0.752 5.322 4.570 -0.001 0.000 0.309 140 c C -0.660 173.528 174.090 0.164 0.000 1.186 140 c CA -0.526 55.907 56.329 0.173 0.000 1.474 140 c CB 0.810 43.309 42.510 -0.018 0.000 2.020 140 c HN 0.789 nan 8.230 nan 0.000 0.474 141 L N 3.810 125.130 121.223 0.162 0.000 2.287 141 L HA 0.743 5.082 4.340 -0.001 0.000 0.287 141 L C -0.707 176.268 176.870 0.176 0.000 1.022 141 L CA 0.110 55.058 54.840 0.179 0.000 0.814 141 L CB 1.206 43.387 42.059 0.204 0.000 1.217 141 L HN 0.543 nan 8.230 nan 0.000 0.420 142 V N 5.454 125.455 119.914 0.146 0.000 2.311 142 V HA 0.457 4.576 4.120 -0.001 0.000 0.275 142 V C -0.003 176.235 176.094 0.240 0.000 1.022 142 V CA -0.703 61.660 62.300 0.105 0.000 0.830 142 V CB 0.734 32.546 31.823 -0.018 0.000 1.012 142 V HN 0.678 nan 8.190 nan 0.000 0.452 143 K N 2.858 123.403 120.400 0.243 0.000 2.164 143 K HA 0.439 4.759 4.320 -0.001 0.000 0.258 143 K C -0.254 176.495 176.600 0.248 0.000 0.951 143 K CA -0.744 55.708 56.287 0.275 0.000 0.844 143 K CB 1.149 33.844 32.500 0.326 0.000 1.099 143 K HN 0.655 nan 8.250 nan 0.000 0.435 144 D N 1.665 122.178 120.400 0.188 0.000 2.708 144 D HA -0.200 4.439 4.640 -0.001 0.000 0.236 144 D C -0.473 175.909 176.300 0.136 0.000 1.146 144 D CA 1.116 55.177 54.000 0.102 0.000 0.662 144 D CB -1.350 39.502 40.800 0.087 0.000 1.059 144 D HN 0.521 nan 8.370 nan 0.000 0.428 145 Y N -1.277 119.070 120.300 0.078 0.000 2.408 145 Y HA 0.699 5.247 4.550 -0.002 0.000 0.324 145 Y C -0.263 175.825 175.900 0.314 0.000 1.302 145 Y CA -1.283 56.828 58.100 0.018 0.000 1.384 145 Y CB 0.999 39.256 38.460 -0.339 0.000 1.367 145 Y HN -0.041 nan 8.280 nan 0.000 0.525 146 F N 1.515 121.605 119.950 0.233 0.000 2.686 146 F HA 0.371 4.896 4.527 -0.002 0.000 0.315 146 F C -2.833 173.198 175.800 0.385 0.000 1.088 146 F CA -1.675 56.508 58.000 0.306 0.000 1.034 146 F CB 1.625 40.724 39.000 0.164 0.000 1.280 146 F HN 0.419 nan 8.300 nan 0.000 0.463 147 P HA 0.254 nan 4.420 nan 0.000 0.341 147 P C -0.945 176.276 177.300 -0.133 0.000 1.368 147 P CA 0.140 62.807 63.100 -0.721 0.000 0.835 147 P CB 0.856 32.060 31.700 -0.825 0.000 2.010 148 E N -0.104 119.881 120.200 -0.358 0.000 2.283 148 E HA 0.455 4.804 4.350 -0.001 0.000 0.271 148 E C -1.938 174.590 176.600 -0.121 0.000 1.031 148 E CA -1.198 55.086 56.400 -0.192 0.000 0.868 148 E CB 0.609 30.069 29.700 -0.399 0.000 1.094 148 E HN 0.416 nan 8.360 nan 0.000 0.401 149 P HA 0.322 nan 4.420 nan 0.000 0.300 149 P C -1.019 176.306 177.300 0.043 0.000 1.306 149 P CA -0.709 62.395 63.100 0.007 0.000 1.113 149 P CB 1.546 33.218 31.700 -0.048 0.000 1.615 150 V N -2.890 117.008 119.914 -0.027 0.000 2.716 150 V HA 0.836 4.955 4.120 -0.001 0.000 0.304 150 V C -0.190 175.836 176.094 -0.114 0.000 1.053 150 V CA -0.267 61.935 62.300 -0.164 0.000 0.984 150 V CB 1.205 32.672 31.823 -0.593 0.000 1.021 150 V HN 0.578 nan 8.190 nan 0.000 0.467 151 T N 2.425 116.912 114.554 -0.112 0.000 2.928 151 T HA 0.581 4.930 4.350 -0.001 0.000 0.296 151 T C -0.901 173.735 174.700 -0.107 0.000 1.000 151 T CA -0.269 61.778 62.100 -0.088 0.000 0.989 151 T CB 1.569 70.394 68.868 -0.072 0.000 1.005 151 T HN 0.690 nan 8.240 nan 0.000 0.442 152 V N 4.301 124.158 119.914 -0.094 0.000 2.378 152 V HA 0.648 4.767 4.120 -0.001 0.000 0.288 152 V C 0.288 176.323 176.094 -0.099 0.000 1.016 152 V CA -0.649 61.569 62.300 -0.137 0.000 0.840 152 V CB 1.554 33.298 31.823 -0.131 0.000 0.994 152 V HN 1.023 nan 8.190 nan 0.000 0.431 153 S N 3.504 119.116 115.700 -0.146 0.000 2.739 153 S HA 0.790 5.260 4.470 -0.001 0.000 0.306 153 S C -1.391 173.097 174.600 -0.187 0.000 1.115 153 S CA -0.744 57.422 58.200 -0.057 0.000 0.985 153 S CB 1.721 64.906 63.200 -0.024 0.000 1.133 153 S HN 0.514 nan 8.310 nan 0.000 0.541 154 W N 0.240 121.554 121.300 0.022 0.000 2.739 154 W HA 0.525 5.184 4.660 -0.000 0.000 0.331 154 W C 0.070 176.608 176.519 0.032 0.000 1.049 154 W CA -0.309 57.062 57.345 0.044 0.000 1.234 154 W CB 0.786 30.291 29.460 0.075 0.000 1.404 154 W HN 0.989 nan 8.180 nan 0.000 0.477 155 N N 2.159 121.011 118.700 0.253 0.000 2.710 155 N HA -0.272 4.468 4.740 -0.001 0.000 0.249 155 N C -0.048 175.510 175.510 0.081 0.000 1.059 155 N CA 1.376 54.513 53.050 0.144 0.000 0.720 155 N CB -0.684 37.888 38.487 0.142 0.000 0.983 155 N HN 0.480 nan 8.380 nan 0.000 0.544 156 S N -3.110 112.623 115.700 0.055 0.000 3.867 156 S HA -0.089 4.381 4.470 -0.001 0.000 0.334 156 S C 1.328 175.948 174.600 0.032 0.000 1.069 156 S CA 1.209 59.422 58.200 0.021 0.000 0.977 156 S CB -1.767 61.438 63.200 0.008 0.000 0.889 156 S HN 1.334 nan 8.310 nan 0.000 0.484 157 G N -0.238 108.596 108.800 0.057 0.000 2.225 157 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.254 157 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.254 157 G C 1.072 176.008 174.900 0.060 0.000 0.988 157 G CA 1.068 46.200 45.100 0.054 0.000 0.625 157 G HN 1.797 nan 8.290 nan 0.000 0.527 158 A N 0.321 123.178 122.820 0.061 0.000 1.836 158 A HA 0.317 4.636 4.320 -0.001 0.000 0.215 158 A C 1.601 179.222 177.584 0.063 0.000 1.214 158 A CA 1.960 54.027 52.037 0.050 0.000 0.636 158 A CB -0.633 18.391 19.000 0.040 0.000 0.847 158 A HN 1.859 nan 8.150 nan 0.000 0.451 159 L N 1.104 122.383 121.223 0.094 0.000 2.530 159 L HA 0.361 4.700 4.340 -0.001 0.000 0.273 159 L C 0.471 177.411 176.870 0.116 0.000 1.141 159 L CA 1.686 56.585 54.840 0.099 0.000 0.905 159 L CB 0.288 42.423 42.059 0.127 0.000 1.202 159 L HN 0.371 nan 8.230 nan 0.000 0.473 160 T N -0.681 113.913 114.554 0.067 0.000 3.058 160 T HA 0.148 4.498 4.350 -0.001 0.000 0.278 160 T C 1.225 175.941 174.700 0.026 0.000 0.974 160 T CA 0.179 62.315 62.100 0.060 0.000 0.893 160 T CB -0.404 68.492 68.868 0.046 0.000 1.138 160 T HN 0.764 nan 8.240 nan 0.000 0.529 161 S N 2.567 118.273 115.700 0.010 0.000 2.336 161 S HA 0.050 4.519 4.470 -0.001 0.000 0.426 161 S C 1.921 176.511 174.600 -0.017 0.000 1.371 161 S CA 0.878 59.074 58.200 -0.006 0.000 2.563 161 S CB -1.394 61.797 63.200 -0.013 0.000 0.883 161 S HN 0.611 nan 8.310 nan 0.000 0.347 162 G N 0.629 109.407 108.800 -0.037 0.000 3.352 162 G HA2 0.394 4.354 3.960 -0.001 0.000 0.236 162 G HA3 0.394 4.354 3.960 -0.001 0.000 0.236 162 G C -0.099 174.770 174.900 -0.053 0.000 1.324 162 G CA -0.360 44.717 45.100 -0.039 0.000 1.404 162 G HN 0.468 nan 8.290 nan 0.000 0.542 163 V N 1.604 121.494 119.914 -0.041 0.000 2.555 163 V HA 0.229 4.349 4.120 -0.001 0.000 0.286 163 V C -0.140 175.993 176.094 0.065 0.000 1.044 163 V CA -0.345 61.945 62.300 -0.017 0.000 1.026 163 V CB 1.109 32.963 31.823 0.052 0.000 0.981 163 V HN 0.533 nan 8.190 nan 0.000 0.480 164 H N 3.272 122.329 119.070 -0.020 0.000 3.018 164 H HA 0.347 4.906 4.556 0.004 0.000 0.334 164 H C -0.807 174.492 175.328 -0.049 0.000 0.983 164 H CA -0.453 55.531 56.048 -0.106 0.000 1.363 164 H CB 1.809 31.396 29.762 -0.292 0.000 1.668 164 H HN 0.575 nan 8.280 nan 0.000 0.513 165 T N 6.539 120.970 114.554 -0.205 0.000 2.743 165 T HA 0.242 4.592 4.350 -0.001 0.000 0.293 165 T C 0.241 174.861 174.700 -0.133 0.000 0.945 165 T CA -0.195 61.905 62.100 0.001 0.000 1.030 165 T CB -0.168 68.698 68.868 -0.003 0.000 0.912 165 T HN 0.226 nan 8.240 nan 0.000 0.483 166 F N 4.874 124.978 119.950 0.257 0.000 2.380 166 F HA 0.386 4.911 4.527 -0.004 0.000 0.325 166 F C -1.372 174.530 175.800 0.171 0.000 1.136 166 F CA -2.080 56.114 58.000 0.323 0.000 1.171 166 F CB 0.305 39.464 39.000 0.266 0.000 1.230 166 F HN 0.351 nan 8.300 nan 0.000 0.554 167 P HA 0.266 nan 4.420 nan 0.000 0.277 167 P C -0.992 176.462 177.300 0.257 0.000 1.240 167 P CA -0.430 62.812 63.100 0.236 0.000 0.798 167 P CB 0.809 32.624 31.700 0.192 0.000 0.979 168 A N 1.976 124.936 122.820 0.233 0.000 2.366 168 A HA 0.384 4.703 4.320 -0.001 0.000 0.250 168 A C -0.260 177.472 177.584 0.247 0.000 1.099 168 A CA -0.205 51.997 52.037 0.275 0.000 0.794 168 A CB 0.026 19.222 19.000 0.326 0.000 1.056 168 A HN 0.391 nan 8.150 nan 0.000 0.499 169 V N 1.203 121.261 119.914 0.241 0.000 2.482 169 V HA 0.241 4.360 4.120 -0.001 0.000 0.295 169 V C -0.815 175.336 176.094 0.094 0.000 1.026 169 V CA -0.440 61.955 62.300 0.159 0.000 0.856 169 V CB 1.380 33.261 31.823 0.098 0.000 1.001 169 V HN 0.748 nan 8.190 nan 0.000 0.424 170 L N 7.170 128.420 121.223 0.045 0.000 2.433 170 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 170 L C 0.607 177.391 176.870 -0.143 0.000 1.120 170 L CA 0.462 55.177 54.840 -0.208 0.000 0.879 170 L CB 0.470 42.432 42.059 -0.160 0.000 1.232 170 L HN 0.742 nan 8.230 nan 0.000 0.454 171 Q N 1.820 121.521 119.800 -0.166 0.000 2.317 171 Q HA 0.209 4.548 4.340 -0.001 0.000 0.229 171 Q C 1.213 177.151 176.000 -0.104 0.000 0.984 171 Q CA 0.162 55.906 55.803 -0.097 0.000 0.911 171 Q CB 0.402 29.096 28.738 -0.073 0.000 1.217 171 Q HN 0.620 nan 8.270 nan 0.000 0.501 172 S N 0.457 116.116 115.700 -0.069 0.000 2.488 172 S HA -0.188 4.282 4.470 -0.001 0.000 0.246 172 S C 1.620 176.171 174.600 -0.081 0.000 0.992 172 S CA 1.558 59.720 58.200 -0.062 0.000 0.963 172 S CB -0.381 62.793 63.200 -0.044 0.000 0.754 172 S HN 0.705 nan 8.310 nan 0.000 0.519 173 S N -0.479 115.162 115.700 -0.098 0.000 2.548 173 S HA 0.394 4.863 4.470 -0.001 0.000 0.215 173 S C 1.515 176.020 174.600 -0.158 0.000 0.976 173 S CA 0.818 58.954 58.200 -0.106 0.000 0.908 173 S CB -0.522 62.626 63.200 -0.087 0.000 0.781 173 S HN 1.545 nan 8.310 nan 0.000 0.519 174 G N 0.781 109.469 108.800 -0.186 0.000 2.143 174 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.249 174 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.249 174 G C -0.170 174.531 174.900 -0.332 0.000 0.981 174 G CA 0.438 45.383 45.100 -0.258 0.000 0.665 174 G HN 0.556 nan 8.290 nan 0.000 0.528 175 L N -0.385 120.684 121.223 -0.257 0.000 2.331 175 L HA 0.646 4.986 4.340 -0.001 0.000 0.275 175 L C 0.359 177.045 176.870 -0.305 0.000 1.022 175 L CA -1.477 53.252 54.840 -0.186 0.000 0.812 175 L CB 1.149 43.153 42.059 -0.093 0.000 1.257 175 L HN 0.088 nan 8.230 nan 0.000 0.435 176 Y N 0.451 120.609 120.300 -0.237 0.000 2.301 176 Y HA 0.407 4.956 4.550 -0.002 0.000 0.325 176 Y C 0.441 176.062 175.900 -0.465 0.000 1.203 176 Y CA -0.030 57.758 58.100 -0.520 0.000 1.255 176 Y CB 1.674 39.484 38.460 -1.084 0.000 1.232 176 Y HN 0.454 nan 8.280 nan 0.000 0.501 177 S N 3.598 119.335 115.700 0.062 0.000 2.543 177 S HA 0.687 5.156 4.470 -0.001 0.000 0.271 177 S C -1.264 173.530 174.600 0.322 0.000 1.148 177 S CA -0.913 57.455 58.200 0.280 0.000 0.914 177 S CB 1.390 64.692 63.200 0.170 0.000 1.096 177 S HN 0.656 nan 8.310 nan 0.000 0.471 178 L N -0.258 121.184 121.223 0.365 0.000 2.332 178 L HA 0.957 5.296 4.340 -0.001 0.000 0.242 178 L C -1.360 175.637 176.870 0.212 0.000 1.127 178 L CA -0.726 54.279 54.840 0.275 0.000 0.948 178 L CB 1.610 43.850 42.059 0.302 0.000 1.553 178 L HN 0.612 nan 8.230 nan 0.000 0.419 179 S N -0.026 115.820 115.700 0.243 0.000 2.537 179 S HA 0.556 5.025 4.470 -0.001 0.000 0.270 179 S C -1.241 173.606 174.600 0.411 0.000 1.142 179 S CA -0.467 57.888 58.200 0.259 0.000 0.870 179 S CB 1.819 65.109 63.200 0.150 0.000 1.112 179 S HN 0.700 nan 8.310 nan 0.000 0.466 180 S N 1.858 117.784 115.700 0.375 0.000 2.519 180 S HA 0.772 5.242 4.470 -0.001 0.000 0.309 180 S C -0.700 174.250 174.600 0.583 0.000 1.100 180 S CA -0.452 58.035 58.200 0.479 0.000 1.059 180 S CB 0.455 63.880 63.200 0.374 0.000 1.008 180 S HN 0.502 nan 8.310 nan 0.000 0.478 181 V N 3.578 123.802 119.914 0.516 0.000 3.019 181 V HA 0.894 5.013 4.120 -0.001 0.000 0.317 181 V C -0.323 175.804 176.094 0.056 0.000 1.094 181 V CA -0.801 61.683 62.300 0.307 0.000 1.000 181 V CB 1.766 33.776 31.823 0.311 0.000 1.060 181 V HN 0.690 nan 8.190 nan 0.000 0.443 182 V N 0.847 120.644 119.914 -0.196 0.000 2.781 182 V HA 0.348 4.467 4.120 -0.001 0.000 0.289 182 V C -0.435 175.463 176.094 -0.326 0.000 1.275 182 V CA 0.054 62.129 62.300 -0.375 0.000 0.936 182 V CB 2.127 33.420 31.823 -0.882 0.000 1.074 182 V HN 1.016 nan 8.190 nan 0.000 0.444 183 T N 6.688 121.125 114.554 -0.195 0.000 2.737 183 T HA 0.498 4.847 4.350 -0.001 0.000 0.296 183 T C 0.044 174.648 174.700 -0.161 0.000 0.922 183 T CA 0.611 62.618 62.100 -0.155 0.000 1.079 183 T CB 0.850 69.666 68.868 -0.087 0.000 0.892 183 T HN 1.212 nan 8.240 nan 0.000 0.514 184 V N 3.349 123.144 119.914 -0.198 0.000 3.193 184 V HA 0.796 4.916 4.120 -0.001 0.000 0.320 184 V C -2.873 173.175 176.094 -0.078 0.000 1.112 184 V CA -3.097 59.113 62.300 -0.151 0.000 1.026 184 V CB 1.511 33.130 31.823 -0.340 0.000 1.128 184 V HN 0.447 nan 8.190 nan 0.000 0.452 185 P HA 0.256 nan 4.420 nan 0.000 0.276 185 P C 0.715 178.012 177.300 -0.004 0.000 1.253 185 P CA 0.243 63.344 63.100 0.003 0.000 0.766 185 P CB 1.278 33.000 31.700 0.036 0.000 0.845 186 S N 2.692 118.381 115.700 -0.018 0.000 2.461 186 S HA -0.160 4.309 4.470 -0.001 0.000 0.246 186 S C 1.573 176.173 174.600 0.001 0.000 1.007 186 S CA 2.111 60.298 58.200 -0.021 0.000 0.976 186 S CB -0.481 62.708 63.200 -0.018 0.000 0.763 186 S HN 0.560 nan 8.310 nan 0.000 0.508 187 S N 0.007 115.717 115.700 0.017 0.000 2.492 187 S HA 0.059 4.529 4.470 -0.001 0.000 0.218 187 S C 1.847 176.478 174.600 0.052 0.000 1.016 187 S CA 0.612 58.829 58.200 0.028 0.000 0.916 187 S CB -0.257 62.956 63.200 0.022 0.000 0.791 187 S HN 0.589 nan 8.310 nan 0.000 0.513 188 S N 2.195 117.944 115.700 0.082 0.000 2.453 188 S HA 0.212 4.681 4.470 -0.001 0.000 0.231 188 S C 0.877 175.593 174.600 0.194 0.000 1.005 188 S CA -0.207 58.075 58.200 0.136 0.000 0.949 188 S CB -0.908 62.417 63.200 0.208 0.000 0.774 188 S HN 0.476 nan 8.310 nan 0.000 0.510 189 L N 1.615 122.932 121.223 0.156 0.000 2.503 189 L HA 0.243 4.582 4.340 -0.001 0.000 0.287 189 L C 1.808 178.744 176.870 0.110 0.000 1.252 189 L CA 0.832 55.754 54.840 0.136 0.000 0.835 189 L CB -0.650 41.428 42.059 0.032 0.000 1.099 189 L HN 0.523 nan 8.230 nan 0.000 0.516 190 G N 1.306 110.171 108.800 0.108 0.000 2.196 190 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.268 190 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.268 190 G C 0.628 175.567 174.900 0.066 0.000 0.975 190 G CA 0.793 45.937 45.100 0.073 0.000 0.648 190 G HN 0.734 nan 8.290 nan 0.000 0.538 191 T N -1.169 113.434 114.554 0.082 0.000 3.431 191 T HA 0.265 4.614 4.350 -0.001 0.000 0.207 191 T C 0.778 175.497 174.700 0.032 0.000 0.979 191 T CA 0.711 62.842 62.100 0.050 0.000 1.141 191 T CB 0.023 68.915 68.868 0.040 0.000 1.278 191 T HN 0.432 nan 8.240 nan 0.000 0.334 192 Q N 2.646 122.461 119.800 0.024 0.000 2.386 192 Q HA 0.205 4.544 4.340 -0.001 0.000 0.282 192 Q C -0.328 175.563 176.000 -0.183 0.000 1.050 192 Q CA 0.529 56.253 55.803 -0.132 0.000 0.918 192 Q CB 0.527 29.124 28.738 -0.236 0.000 1.266 192 Q HN 0.382 nan 8.270 nan 0.000 0.423 193 T N 4.268 118.629 114.554 -0.321 0.000 2.772 193 T HA 0.533 4.882 4.350 -0.001 0.000 0.288 193 T C -1.483 173.056 174.700 -0.268 0.000 0.994 193 T CA -0.449 61.557 62.100 -0.156 0.000 0.951 193 T CB 0.033 68.873 68.868 -0.047 0.000 0.933 193 T HN 0.483 nan 8.240 nan 0.000 0.447 194 Y N 4.819 125.193 120.300 0.124 0.000 2.334 194 Y HA 0.672 5.223 4.550 0.002 0.000 0.336 194 Y C -0.144 175.948 175.900 0.321 0.000 0.960 194 Y CA -1.201 57.036 58.100 0.228 0.000 1.164 194 Y CB 1.148 39.711 38.460 0.171 0.000 1.155 194 Y HN 0.475 nan 8.280 nan 0.000 0.478 195 I N 3.936 124.761 120.570 0.424 0.000 2.418 195 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 195 I C -0.415 175.712 176.117 0.016 0.000 1.008 195 I CA -0.974 60.452 61.300 0.210 0.000 1.104 195 I CB 1.138 39.185 38.000 0.078 0.000 1.264 195 I HN 0.780 nan 8.210 nan 0.000 0.438 196 c N 4.058 122.361 118.600 -0.495 0.000 2.527 196 c HA 0.611 5.180 4.570 -0.001 0.000 0.396 196 c C -0.056 173.714 174.090 -0.534 0.000 1.289 196 c CA -0.682 54.953 56.329 -1.156 0.000 2.047 196 c CB -0.767 40.717 42.510 -1.711 0.000 2.568 196 c HN 0.841 nan 8.230 nan 0.000 0.573 197 N N 2.561 120.989 118.700 -0.453 0.000 2.558 197 N HA 0.486 5.226 4.740 -0.001 0.000 0.242 197 N C -0.931 174.433 175.510 -0.242 0.000 0.979 197 N CA -0.518 52.379 53.050 -0.255 0.000 0.931 197 N CB 1.604 39.996 38.487 -0.159 0.000 1.122 197 N HN 0.638 nan 8.380 nan 0.000 0.508 198 V N 2.069 121.853 119.914 -0.216 0.000 2.461 198 V HA 0.264 4.384 4.120 -0.001 0.000 0.275 198 V C 0.059 176.073 176.094 -0.132 0.000 1.047 198 V CA -0.585 61.603 62.300 -0.187 0.000 0.955 198 V CB 0.824 32.531 31.823 -0.192 0.000 0.988 198 V HN 0.707 nan 8.190 nan 0.000 0.471 199 N N 2.369 121.000 118.700 -0.115 0.000 2.491 199 N HA 0.270 5.010 4.740 -0.001 0.000 0.274 199 N C -0.837 174.652 175.510 -0.035 0.000 1.023 199 N CA -0.498 52.509 53.050 -0.072 0.000 0.902 199 N CB 0.875 39.317 38.487 -0.075 0.000 1.267 199 N HN 0.803 nan 8.380 nan 0.000 0.503 200 H N 4.005 122.996 119.070 -0.132 0.000 2.645 200 H HA 0.237 4.792 4.556 -0.001 0.000 0.257 200 H C 0.170 175.457 175.328 -0.068 0.000 1.269 200 H CA -0.338 55.638 56.048 -0.121 0.000 1.409 200 H CB 0.836 30.521 29.762 -0.128 0.000 1.434 200 H HN 0.593 nan 8.280 nan 0.000 0.505 201 K N 2.489 122.749 120.400 -0.233 0.000 2.148 201 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 201 K C -1.027 175.423 176.600 -0.250 0.000 1.050 201 K CA 0.802 56.974 56.287 -0.192 0.000 0.942 201 K CB -0.344 32.072 32.500 -0.140 0.000 0.724 201 K HN 0.469 nan 8.250 nan 0.000 0.446 202 P HA -0.112 nan 4.420 nan 0.000 0.220 202 P C 1.012 178.210 177.300 -0.170 0.000 1.148 202 P CA 1.306 64.218 63.100 -0.313 0.000 0.803 202 P CB 0.136 31.601 31.700 -0.392 0.000 0.782 203 S N -3.072 112.530 115.700 -0.162 0.000 2.559 203 S HA 0.183 4.652 4.470 -0.001 0.000 0.226 203 S C 0.689 175.327 174.600 0.064 0.000 1.000 203 S CA -0.145 58.110 58.200 0.092 0.000 0.948 203 S CB -0.811 62.615 63.200 0.376 0.000 0.870 203 S HN -0.106 nan 8.310 nan 0.000 0.497 204 N N 0.517 119.215 118.700 -0.003 0.000 2.909 204 N HA -0.126 4.614 4.740 -0.001 0.000 0.242 204 N C -0.883 174.633 175.510 0.011 0.000 0.975 204 N CA 1.561 54.607 53.050 -0.005 0.000 0.921 204 N CB -2.035 36.453 38.487 0.002 0.000 1.112 204 N HN 0.582 nan 8.380 nan 0.000 0.581 205 T N 0.406 114.987 114.554 0.045 0.000 2.771 205 T HA 0.448 4.798 4.350 -0.001 0.000 0.291 205 T C 0.322 175.029 174.700 0.011 0.000 0.954 205 T CA -0.233 61.888 62.100 0.036 0.000 1.045 205 T CB 2.003 70.907 68.868 0.060 0.000 0.917 205 T HN 0.077 nan 8.240 nan 0.000 0.484 206 K N 2.600 122.989 120.400 -0.018 0.000 2.463 206 K HA 0.613 4.933 4.320 -0.001 0.000 0.255 206 K C -1.471 175.096 176.600 -0.056 0.000 0.942 206 K CA -0.541 55.721 56.287 -0.041 0.000 0.814 206 K CB 1.206 33.681 32.500 -0.041 0.000 1.122 206 K HN 0.383 nan 8.250 nan 0.000 0.425 207 V N 3.575 123.440 119.914 -0.081 0.000 2.540 207 V HA 0.423 4.542 4.120 -0.001 0.000 0.302 207 V C -0.992 175.034 176.094 -0.114 0.000 1.035 207 V CA -0.879 61.364 62.300 -0.096 0.000 0.873 207 V CB 1.974 33.727 31.823 -0.117 0.000 0.992 207 V HN 0.756 nan 8.190 nan 0.000 0.428 208 D N 3.414 123.757 120.400 -0.096 0.000 2.391 208 D HA 0.541 5.181 4.640 -0.001 0.000 0.245 208 D C -0.533 175.717 176.300 -0.084 0.000 1.069 208 D CA -0.476 53.466 54.000 -0.098 0.000 0.831 208 D CB 2.356 43.116 40.800 -0.068 0.000 1.204 208 D HN 0.399 nan 8.370 nan 0.000 0.503 209 K N 0.807 121.147 120.400 -0.100 0.000 2.471 209 K HA 0.606 4.926 4.320 -0.001 0.000 0.252 209 K C -0.452 176.145 176.600 -0.005 0.000 0.938 209 K CA -0.599 55.653 56.287 -0.058 0.000 0.796 209 K CB 1.112 33.564 32.500 -0.080 0.000 1.161 209 K HN 0.352 nan 8.250 nan 0.000 0.425 210 R N 2.436 122.962 120.500 0.043 0.000 2.234 210 R HA 0.480 4.819 4.340 -0.001 0.000 0.324 210 R C -0.756 175.627 176.300 0.139 0.000 1.054 210 R CA -0.360 55.804 56.100 0.107 0.000 0.912 210 R CB 0.875 31.227 30.300 0.087 0.000 1.030 210 R HN 0.462 nan 8.270 nan 0.000 0.455 211 V N 4.011 124.060 119.914 0.224 0.000 2.347 211 V HA 0.594 4.714 4.120 -0.001 0.000 0.280 211 V C -0.272 175.934 176.094 0.187 0.000 1.021 211 V CA -0.223 62.207 62.300 0.217 0.000 0.847 211 V CB 1.164 33.169 31.823 0.303 0.000 0.990 211 V HN 1.045 nan 8.190 nan 0.000 0.444 212 E N 6.382 126.660 120.200 0.129 0.000 2.393 212 E HA 0.634 4.983 4.350 -0.001 0.000 0.273 212 E C -3.118 173.523 176.600 0.068 0.000 0.918 212 E CA -2.604 53.858 56.400 0.104 0.000 0.773 212 E CB 2.005 31.767 29.700 0.102 0.000 1.275 212 E HN 0.398 nan 8.360 nan 0.000 0.451 213 P HA 0.063 nan 4.420 nan 0.000 0.264 213 P C -0.440 176.882 177.300 0.036 0.000 1.193 213 P CA 0.339 63.459 63.100 0.033 0.000 0.763 213 P CB 0.207 31.923 31.700 0.027 0.000 0.810 214 K N 1.841 122.259 120.400 0.030 0.000 2.295 214 K HA 0.519 4.838 4.320 -0.001 0.000 0.270 214 K C 0.401 177.015 176.600 0.023 0.000 1.011 214 K CA -0.150 56.154 56.287 0.029 0.000 0.953 214 K CB -0.043 32.472 32.500 0.025 0.000 0.956 214 K HN 0.581 nan 8.250 nan 0.000 0.477 215 S N 0.000 115.714 115.700 0.023 0.000 2.498 215 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.019 0.000 1.107 215 S CB 0.000 63.212 63.200 0.021 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517